4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C30H33N3O5 — CID 129138561

IUPAC4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(C)(C)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H33N3O5/c1-28(2,35)18-33(3)17-22-25(20-8-6-5-7-9-20)30(21-12-10-19(14-31)11-13-21)29(36,27(22)34)26-23(37-4)15-32-16-24(26)38-30/h5-13,15-16,22,25,27,34-36H,17-18H2,1-4H3/t22-,25-,27-,29+,30+/m1/s1
InChIKeyFKQHPFZQPTTZJO-WEJAPBESSA-N
MW515.61 g/mol
LogP2.91
Rot. Bonds7

About 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138561) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138561
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(C)(C)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H33N3O5/c1-28(2,35)18-33(3)17-22-25(20-8-6-5-7-9-20)30(21-12-10-19(14-31)11-13-21)29(36,27(22)34)26-23(37-4)15-32-16-24(26)38-30/h5-13,15-16,22,25,27,34-36H,17-18H2,1-4H3/t22-,25-,27-,29+,30+/m1/s1
InChIKeyFKQHPFZQPTTZJO-WEJAPBESSA-N
XLogP2.91
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138561) is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(C)(C)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is FKQHPFZQPTTZJO-WEJAPBESSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-28(2,35)18-33(3)17-22-25(20-8-6-5-7-9-20)30(21-12-10-19(14-31)11-13-21)29(36,27(22)34)26-23(37-4)15-32-16-24(26)38-30/h5-13,15-16,22,25,27,34-36H,17-18H2,1-4H3/t22-,25-,27-,29+,30+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 515.61 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).